| Abstract Scope |
γ-LiAlO2 enriched with the 6Li isotope absorbs neutrons and produce tritium (T) in tritium-producing burnable absorber rods (TPBARs). By increasing the number of T diffused from bulk to surface, upon trapped at lithium vacancies (VLi),recombination and desorption from surface sites, they will escape from the γ-LiAlO2 surface to form different T species (possibly being as T, OT, T2, or T2O) which need to be identified. Using the first-principles calculations, we investigate the trapping, recombination, and followed by desorption of T from γ-LiAlO2 (100) surface. Our results indicate that the trapped T atoms can be combined into T2 or T2O molecules after over-accumulation on the surface. The T2 molecule should be the main product at beginning. As the number of VLi increases under irradiation, the T2O yield could be increased. Such results are useful for improving the TPBAR’s performance with T high-yields. |